Statistical analogues for fundamental equation of state derivatives

Molecular Physics

Volumn 110, Issue 24, 2012, Pages 3041-3052

  Lustig, Rolf ^a  

^a Cleveland State University   (United States)

Author keywords

Canonical ensemble; Entropy derivatives; Helmholtz energy derivatives; Microcanonical ensemble; Molecular simulation

Indexed keywords

CANONICAL ENSEMBLE; FUNDAMENTAL EQUATIONS; HELMHOLTZ ENERGY; MICROCANONICAL ENSEMBLES; MOLECULAR SIMULATIONS; OPTIMAL DATA; THERMODYNAMIC DATA;

MOLECULAR PHYSICS;

RESEARCH;

EID: 84872283240     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.695032     Document Type: Article

References (70)

1. K. E. Gubbins and N. Quirke, Molecular Simulation and Industrial Application (Gordon and Breach, Amsterdam, 1996).
2. A. H. Harvey and A. Laesecke, Chem. Eng. Prog. 98, 34 (2002).
3. E. J. Maginn, AIChE J. 55, 1304 (2009).
4. R. Tillner-Roth, Fundamental Equations of State (Shaker, Aachen, 1998).
5. R. Span, Multiparameter Equations of State (Springer, Berlin, 2000).
6. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids (Clarendon, Oxford, 1984), Vol. 1.
7. J. L. Lebowitz, J. K. Percus and L. Verlet, Phys. Rev. 153, 250 (1967).
8. P. S. Y. Cheung, Mol. Phys. 33, 519 (1977).
9. J. R. Ray and H. W. Graben, Phys. Rev. A 34, 2517 (1986).
10. M. Lagache, P. Ungerer, A. Boutin and A. H. Fuchs, Phys. Chem. Chem. Phys. 3, 4333 (2001).
11. I. Szalai, J. Liszi and D. Boda, Chem. Phys. Lett. 246, 214 (1995).
12. R. Lustig, J. Chem. Phys. 100, 3048 (1994).
13. R. Lustig, J. Chem. Phys. 109, 8816 (1998).
14. H. W. Graben and J. R. Ray, Mol. Phys. 80, 1183 (1993).
15. A. Munster, Statistische Thermodynamik (Springer, Berlin, 1956).
16. A. Munster, Statistical Thermodynamics, 2nd ed. (Springer, New York, 1969).
17. A. Munster, Classical Thermodynamics (Wiley, London, 1970).
18. R. Lustig, J. Chem. Phys. 100, 3060 (1994).
19. R. Lustig, J. Chem. Phys. 100, 3068 (1994).
20. K. Meier and S. Kabelac, J. Chem. Phys. 124(1-10), 064104 (2006).
21. R. Lustig, Ber. Bunsenges. Phys. Chem. 98, 706 (1994).
22. R. Lustig, Ber. Bunsenges. Phys. Chem. 99, 1462 (1995).
23. A. Friedrich and R. Lustig, J. Mol. Liq. 98-99, 241 (2002).
24. K. Meier, Computer Simulation and Interpretation of the Transport Coefficients of the Lennard-Jones Model Fluid (Shaker, Aachen, 2002).
25. P. Mausbach and R. J. Sadus, J. Chem. Phys. 134(1-8), 114515 (2011).
26. H.-O. May and P. Mausbach, Phys. Rev. E 85, 031201 (2012).
27. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
28. J. M. Haile, Molecular Dynamics Simulations. Elementary Methods (Wiley, New York, 1992).
29. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 1996).
30. R. J. Sadus, Molecular Simulation of Fluids. Theory, Algorithms and Object-Orientation (Elsevier, Amsterdam, 1999).
31. R. Lustig, Mol. Sim. 37, 457 (2011).
32. L. I. Kioupis and E. J. Maginn, Fluid Phase Equilib. 200, 75 (2002).
33. M. Lisal, W. R. Smith and K. Aim, Mol. Phys. 101, 2875 (2003).
34. W. R. Smith, M. Lisal and I. Nezbeda, Chem. Phys. Lett. 426, 436 (2006).
35. B. Widom, J. Chem. Phys. 39, 2808 (1963).
36. B. Widom, J. Phys. Chem. 86, 869 (1982).
37. M. Benedict, G. B. Webb and L. C. Rubin, J. Chem. Phys. 8, 334 (1940).
38. J. J. Nicolas, K. E. Gubbins, W. W. Street and D. J. Tildesley, Mol. Phys. 37, 1429 (1979).
39. M. Luckas and K. Lucas, Fluid Phase Equilib. 45, 7 (1989).
40. J. K. Johnson, J. A. Zollweg and K. E. Gubbins, Mol. Phys. 78, 591 (1993).
41. J. Kolafa and I. Nezbeda, Fluid Phase Equilib. 100, 1 (1994).
42. M. Mecke, A. Muller, J. Winkelmann, J. Vrabec, J. Fischer, R. Span and W. Wagner, Int. J. Thermophys. 17, 391 (1996);
43. Erratum: Int. J. Thermophys. 19, 1493 (1998).
44. M. Mecke, A. Muller, J. Winkelmann and J. Fischer, Int. J. Thermophys. 18, 683 (1997).
45. C. Kriebel, M. Mecke, J. Winkelmann, J. Vrabec and J. Fischer, Fluid Phase Equilib. 142, 15 (1998).
46. M. A. Van Der Hoef, J. Chem. Phys. 113, 8142 (2000).
47. M. Lisal, K. Aim, M. Mecke and J. Fischer, Int. J. Thermophys. 25, 159 (2004).
48. J. Gross, AIChE J. 51, 2556 (2005).
49. J. Gross and J. Vrabec, AIChE J. 52, 1194 (2006).
50. J. Vrabec and J. Gross, J. Phys. Chem. B 112, 51 (2007).
51. J. Spanier and K. B. Oldham, An Atlas of Functions (Hemisphere, Washington, 1987).
52. E. M. Pearson, T. Halicioglu and W. A. Tiller, Phys. Rev. A 32, 3030 (1985).
53. T. Cagin and J. R. Ray, Phys. Rev. A 37, 247 (1988).
54. R. Becker, Theory of Heat, 2nd ed. (Springer, New York, 1967).
55. M. Litniewski, J. Phys. Chem. 94, 6472 (1990).
56. J. S. Rowlinson and F. L. Swinton, Liquids and Liquid Mixtures, 3rd ed. (Butterworths, London, 1982).
57. A. Lotfi, J. Vrabec and J. Fischer, Mol. Phys. 76, 1319 (1992).
58. T. Cagin and J. R. Ray, Phys. Rev. A 37, 4510 (1988).
59. J. R. Ray and H. Zhang, Phys. Rev. E 59, 4781 (1999).
60. Medea Gibbs, IFP Energies Nouvelles, the CNRS, and Universite Paris Sud, materialsdesign. com, Pasris, France (2012). http://www.materialsdesign. com/medea/medea-gibbs-thermodynamics-fluids-adsorption
61. S. Plimpton, A. Thompson and P. Crozie, LAMMPS, Sandia National Laboratory, Albuquerque, New Mexico (2012). http://lammps.sandia.gov
62. E. Lindahl, D. Van Der Spoel and B. Hess, Gromacs, Stockholm Center for Biomembrane Research, Stockholm University, Stockholm, Sweden (2012). http://www.gromacs.org
63. A. Geiger and D. Paschek, Moscito, Physikalische Chemie, University Dortmund, Dortmund, Germany (2007). http://ganter.chemie.uni-dortmund.de/MOSCITO
64. W. Smith, T. R. Forester and I. T. Todorov, D. L. Poly, Science and Technology Facility Council, Daresbury Laboratory, Daresbury, United Kingdom (2012). http://www.cse.scitech.ac.uk/ccg/software/DL-POLY
65. Materials Studio, Equilibria, Accelrys Inc., San Diego, California (2012). http://accelrys.com/products/materi-als-studio
66. C. Holm, A. Arnold, O. Lenz and S. Kesselheim, ESPResSo, Institute for Computational Physics, University Stuttgart, Stuttgart, Germany (2012). http://espressomd.org/wiki/Main-Page
67. M. G. Martin, MCCCS Towhee, Useful Bias Inc., Edgewood, New Mexico (2012). http://www.towhee. sourceforge.org
68. J. Errington, Gibbs Ensemble Monte Carlo, Chemical and Biological Engineering, University of Buffalo, Buffalo, New York (2012). http://kea.princton. edu/jerring/gcmc/index.html
69. S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse and J. Vrabec, Comput. Phys. Commun. 182, 2350 (2011).
70. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions (Dover, New York, 1965).